321436
-OEChem-12282222123D
23 24 0 0 0 0 0 0 0999 V2000
2.2236 -0.6697 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 0.7056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -0.7043 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 1.4047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -1.3266 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 1.3672 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 -1.4243 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 0.6789 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 2.8957 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 0.6415 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -0.7511 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1661 -2.8175 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 2.4520 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -2.5107 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 3.2504 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 3.3053 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 3.3068 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 1.1641 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -3.2433 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 -3.1218 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -3.2476 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -1.3131 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 23 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
321436
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
19 0.15
23 0.15
4 -0.14
5 0.17
6 -0.15
7 -0.15
8 0.16
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 8 rings
6 2 3 6 7 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0004E79C00000001
> <PUBCHEM_MMFF94_ENERGY>
37.2312
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338796835350876031
10967382 1 18338517443454415719
11471102 20 18410289220815341341
12423570 1 15248801125816433556
12524768 44 18126567812599505271
13380535 76 17836642294613408644
16945 1 18410573993968206565
17990270 104 18410292484568707443
193761 8 18410856538444566917
20871998 184 16542156601950808332
21040471 1 17834395996457540292
22802520 49 17189566559172925796
2334 1 17906171003190624293
23463225 33 18335133164308246682
23552423 10 18410292544840479535
23559900 14 17837509792873701348
241688 4 17978230452453970905
2748010 2 18122904226954711181
2897 32 18338236067246174181
5084963 1 18059018426535609321
528886 8 18339074994560041130
63268167 104 18338238150505766401
66348 1 18267867172728726529
7364860 26 18342176673917598852
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.27
2.88
0.61
1.36
0.25
0
-0.26
0
-1.36
0
0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
527.828
> <PUBCHEM_SHAPE_VOLUME>
132.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$